CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194098 (2536672)

Formula C₂₀H₁₁F₇N₄O

MW 456.33

InChIKey DOYBNAGGLFLKME-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 5.24158

PSA 70.71

MR 95.7242

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.01127

PM7_Total_Energy_ev -6903.9226

PM7_Electronic_Energy_ev -47085.64057

PM7_Dipole_Debye 2.0496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.139

PM7_LUMO_Energy_ev -2.248

PM7_COSMO_Area_square_ang 409.17

PM7_COSMO_Volue_cubic_ang 465.73

PM7_Electron_Affinity_ev 2.248

PM7_Ionization_Energy_ev 10.139

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -6.1935

PM7_Electronigativity_ev 6.1935

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 4.861163635787606

OPENEYE_Name ~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-benzamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2cc(c(n2)CNC(=O)c3ccc(cc3)F)C(F)(F)F

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1cc(c(n1)CNC(=O)c1ccc(cc1)F)C(F)(F)F

InChI 1/C20H11F7N4O/c21-13-4-1-11(2-5-13)18(32)29-9-17-16(20(25,26)27)10-31(30-17)14-6-3-12(8-28)15(7-14)19(22,23)24/h1-7,10H,9H2,(H,29,32)/f/h29H

InChI_3D 1S/C20H11F7N4O/c21-13-4-1-11(2-5-13)18(32)29-9-17-16(20(25,26)27)10-31(30-17)14-6-3-12(8-28)15(7-14)19(22,23)24/h1-7,10H,9H2,(H,29,32)

AuxInfo 1/1/N:3,4,2,6,7,5,8,1,18,9,11,10,15,14,12,13,16,17,19,20,26,27,28,29,30,31,32,21,24,22,23,25/E:(1,2)(4,5)(22,23,24)(25,26,27)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFFHHHHHHHHHHH/rB:;;;d2;d3;s4;;;s1s2;s3d4;s8d10;d9;s5d8;s6d7;s13;s11;s16;s12;s13;t1;d16;s9s14s22;s17s18;d17;s15;s19;s19;s19;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;-4.6439,.5366,0;-4.1084,2.1869,0;3.0148,.5903,0;-5.6,.8469,0;-5.0645,2.4972,0;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-3.9029,1.2082,0;3.4374,2.5504,0;;2.2648,1.2595,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;3.6481,3.5279,0;-.5888,-.8082,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-6.7664,2.1373,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;.2194,-1.3971,0;-1.3971,-.2194,0;-1.1777,-1.6165,0;4.3428,.565,0;-4.539,.0477,0;-3.7365,2.5211,0;2.9116,.101,0;-5.9704,.511,0;-5.1672,2.9865,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;

Duplicates CHEMBL5194098

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194098.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194098.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194098.sdf

Formula	C₂₀H₁₁F₇N₄O
MW	456.33
InChIKey	DOYBNAGGLFLKME-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	5.24158
PSA	70.71
MR	95.7242
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.01127
PM7_Total_Energy_ev	-6903.9226
PM7_Electronic_Energy_ev	-47085.64057
PM7_Dipole_Debye	2.0496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.139
PM7_LUMO_Energy_ev	-2.248
PM7_COSMO_Area_square_ang	409.17
PM7_COSMO_Volue_cubic_ang	465.73
PM7_Electron_Affinity_ev	2.248
PM7_Ionization_Energy_ev	10.139
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-6.1935
PM7_Electronigativity_ev	6.1935
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	4.861163635787606
OPENEYE_Name	~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-benzamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2cc(c(n2)CNC(=O)c3ccc(cc3)F)C(F)(F)F
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1cc(c(n1)CNC(=O)c1ccc(cc1)F)C(F)(F)F
InChI	1/C20H11F7N4O/c21-13-4-1-11(2-5-13)18(32)29-9-17-16(20(25,26)27)10-31(30-17)14-6-3-12(8-28)15(7-14)19(22,23)24/h1-7,10H,9H2,(H,29,32)/f/h29H
InChI_3D	1S/C20H11F7N4O/c21-13-4-1-11(2-5-13)18(32)29-9-17-16(20(25,26)27)10-31(30-17)14-6-3-12(8-28)15(7-14)19(22,23)24/h1-7,10H,9H2,(H,29,32)
AuxInfo	1/1/N:3,4,2,6,7,5,8,1,18,9,11,10,15,14,12,13,16,17,19,20,26,27,28,29,30,31,32,21,24,22,23,25/E:(1,2)(4,5)(22,23,24)(25,26,27)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFFHHHHHHHHHHH/rB:;;;d2;d3;s4;;;s1s2;s3d4;s8d10;d9;s5d8;s6d7;s13;s11;s16;s12;s13;t1;d16;s9s14s22;s17s18;d17;s15;s19;s19;s19;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;-4.6439,.5366,0;-4.1084,2.1869,0;3.0148,.5903,0;-5.6,.8469,0;-5.0645,2.4972,0;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-3.9029,1.2082,0;3.4374,2.5504,0;;2.2648,1.2595,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;3.6481,3.5279,0;-.5888,-.8082,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-6.7664,2.1373,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;.2194,-1.3971,0;-1.3971,-.2194,0;-1.1777,-1.6165,0;4.3428,.565,0;-4.539,.0477,0;-3.7365,2.5211,0;2.9116,.101,0;-5.9704,.511,0;-5.1672,2.9865,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;
Duplicates	CHEMBL5194098
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194098.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194098.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194098.sdf